N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 520760
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H26N6O2/c26-19(21-13-15-3-4-18-16(12-15)2-1-11-27-18)17-14-25(23-22-17)10-9-24-7-5-20-6-8-24/h3-4,12,14,20H,1-2,5-11,13H2,(H,21,26)
• InChIKey: KDECZUHREYOWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7290945
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1322858
• LogD (pH = 7.4): -0.8097827
• Log P: 1.0143719
• Molar Refractivity: 114.6824 cm^3
• Polarizability: 39.2402 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.89
• LOG S: -2.66
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6